<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">RMTs ?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">These are probably large, HDLO may be needed., larger RKMax and VNS.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 29, 2020 at 10:26 AM delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Dear WIEN2k community;</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I tried to make a spin polarized calculation the Ce metal;</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
FCC a=b=c=5.16A with a U=5eV</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
and also an antiferromagnetic calculation</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
a=b=c/sqrt(2), c=5.16A</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Ce up; 0,0,0</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Ce dn; 1/2, 1/2, 1/2</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
and they did not converge with cc=0.001</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
for the ferromagnetic calculation I did 140 iterations with RxK=7 and #K=10,000</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span>:ENERGY convergence: 0 0 .0000693950000000<br>
</span>
<div>:ENERGY convergence: 0 0 .0001091800000000<br>
</div>
<div>:ENERGY convergence: 0 0 .0002001000000000<br>
</div>
<span></span><span>:DIS : CHARGE DISTANCE ( 0.0377909 for atom 1 spin 1) 0.0820411<br>
</span>
<div>:DIS : CHARGE DISTANCE ( 0.0301614 for atom 1 spin 1) 0.0685493<br>
</div>
<div>:DIS : CHARGE DISTANCE ( 0.0278653 for atom 1 spin 1) 0.0641289<br>
</div>
<span></span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did 63 iterations<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I find confusing that a simple calculation for a lanthanide element does not converge.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Pablo<br>
</div>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>